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Updated: Jun 25, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Notes on quantitative structure-properties relationships (QSPR) part 2: the role of the number of atoms as a
Ramon Carbó-Dorca1, Ana Gallegos Saliner
1Institut de Química Computacional, Universitat de Girona, Girona 17071, Catalonia, Spain.
Abstract:
A previous analysis performed in our laboratory about the polynomial dependency of the atomic quantum self-similarity measures on the atomic number, together with recent publications on quantitative structure-properties relationships (QSPR), based on the number of molecular atoms, published by various authors, have driven us to show here that a simplified form of the fundamental quantum QSPR (QQSPR) equation, permits to theoretically demonstrate the important, but obvious, role of the number of atoms in a molecule, as a possible molecular descriptor. A discussion of the practical use of the number of atoms in QSPR is also given at the end, which also contains a discussion on the role of Ockham's razor in descriptor simplification choices.
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